二(o-溴苄基)锡双(二乙基二硫代氨基甲酸)酯和二(o-氯苄基)锡双(吡咯啶二硫代氨基甲酸)酯的合成、结构及体外抗癌活性研究

Synthesis, Structure and Antitumor Activity of Dis(o-bromobenzyl)tin Bis(dithiomethylcarbamate) and Dis(o-chlorobenzy)tin Bis(pyrrolidine dithiocarbamate)

二(o-溴苄基)二溴化锡和二(o-氯苄基)二氯化锡分别与N,N-二乙基二硫代氨基甲酸钠和吡咯啶二硫代氨基甲酸钠反应,合成了二(o-溴苄基)锡双(二乙基二硫代氨基甲酸)酯(1)和二(o-氯苄基)锡双(吡咯啶二硫代氨基甲酸)酯(2)。用X-射线单晶衍射测定了两个化合物的晶体结构,测试结果表明:化合物1的晶体为单斜晶系,空间群P21/c,晶体学参数a=1.827 36(4)nm,b=0.900 60(2)nm,c=1.988 41(5)nm,β=114.878 0(10)°,V=2.968 71(12)nm3,Z=4,Dc=1.690 g·cm-3,μ(Mo Kα)=38.50 cm-1,F(000)=1 496,R1=0.051 6,wR2=0.154 6。化合物2的晶体为单斜晶系,空间群C2/c,晶体学参数a=2.241 28(4)nm,b=0.818 78(2)nm,c=1.542 69(3)nm,β=106.787 0(10)°,V=2.710 37(10)nm3,Z=4,Dc=1.623 g·cm-3,μ(Mo Kα)=14.65 cm-1,F(000)=1 336,R1=0.022 9,wR2=0.056 5。晶体中锡原子呈六配位畸变八面体构型。对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及部分前沿分子轨道的组成特征。测定了配合物的热稳定性和体外抗癌活性。

Dis（o-bromobenzyl）tin bis（dithiomethylcarbamate）（1） and dis（o-chlorobenzy）tin bis（pyrrolidine dithiocarbamate）（2） have been synthesized. The crystal structures were determined by X-ray diffraction. The crystal of compound 1 belongs to monoclinic, space group P21/c with a=1.827 36（4） nm, b=0.900 60（2） nm, c=1.988 41（5） nm, β=114.878 0（10）°, V=2.968 71（12） nm^3, Z=4, Dc=1.690 g·cm^-3, μ（Mo Kα）=38.50 cm^-1, F（000）=1 496, R1=0.051 6, wR2=0.154 6. The crystal of compound 2 belongs to monoclinic, space group C2/c with a=2.241 28（4） nm, b=0.818 78（2） nm, c=1.542 69（3） nm, β=106.787 0（10）°, V=2.710 37（10） nm^3, Z=4, Dc=1.623 g·cm^-3, μ（Mo Kα）=14.65 cm^-1, F（000）=1 336, R1=0.022 9, wR2=0.056 5. In the compounds, the structure consists of discrete molecules containing six-coordinated tin atoms in a distorted octahedral configuration. The study on two complexes has been performed with quantum chemistry calculation. The stabilities, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the complex have been investigated. Furthermore, the anticancer activity of the complexes was tested. CCDC： 1007852, 1; 1007851, 2.